[Pw_forum] how to calculate carbon nanorribon with AFM ordering

[José Gadelha da Silva Filho]

I tried  to calculate DOS for  graphene nanoribbon  with antiferromagnetic
(AFM) configuration. I used  QE  4.1.2, QE 5.0 and QE 5.0.2.  Unfortunately
I always take a FM ordering.  I would like to know what is wrong in my
input data:


&control
calculation = 'scf' ,
outdir = 'fita' ,
pseudo_dir = 'pseudo' ,
prefix = 'fita' ,
verbosity = 'high' ,
wf_collect=.true.,
/
&system
ibrav=0,
nat = 10,
ntyp = 4,
ecutwfc = 93 ,
nbnd = 60,
occupations = 'smearing' ,
degauss = 0.008 ,
nspin = 2,
starting_magnetization(1) = 1.0,
starting_magnetization(2) = -1.0,
starting_magnetization(3) = 1.0,
starting_magnetization(4) = -1.0,
/
&electrons
diagonalization='david',
mixing_mode = 'plain',
mixing_beta = 0.7,
conv_thr =  1.0d-6,
/
ATOMIC_SPECIES
 H1  1.007940  H.pw-mt_fhi.UPF
 C1  12.010700 C.pw-mt_fhi.UPF
 C2 12.010700 C.pw-mt_fhi.UPF
 H2 1.007940  H.pw-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 H1 0.987129 0.348775 0.499998
 C1 0.987081 0.389095 0.500002
 C2 0.487078 0.413829 0.500002
 C1 0.486874 0.466305 0.500002
 C2 0.986871 0.491858 0.499998
 C1 0.986838 0.543986 0.500002
 C2 0.486787 0.569538 0.500002
 C1 0.486868 0.622014 0.500002
 C2 0.986868 0.646743 0.500002
 H2 0.986685 0.687058 0.499998
CELL_PARAMETERS bohr
4.705211 0.000000 0.000000
0.000000 52.410382 0.000000
0.000000 0.000000 16.588710


K_POINTS automatic
15 1 1 0 0 0


2013/11/25 José Gadelha da Silva Filho <gadelha at fisica.ufc.br>

>  I tried  to calculate DOS for  graphene nanoribbon  with
> antiferromagnetic (AFM) configuration. I used  QE  4.1.2, QE 5.0 and QE
> 5.0.2.  Unfortunately I always take a FM ordering.  I would like to know
> what is wrong in my input data:
>
> --
> José Gadelha da Silva Filho
>
> Aluno de Doutorado do Curso de Pós-Graduação em Física
> da Universidade Federal do Ceará.
>



-- 
José Gadelha da Silva Filho

Aluno de Doutorado do Curso de Pós-Graduação em Física
da Universidade Federal do Ceará.
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